5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde

C73H65NO2S — CID 135383363

IUPAC5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccc(C=O)s4)cc3)C=C2)cc1
InChIInChI=1S/C73H65NO2S/c1-3-5-7-12-22-52-32-38-57(39-33-52)73(58-40-34-53(35-41-58)23-13-8-6-4-2)67-50-61(74(59-26-16-10-17-27-59)60-28-18-11-19-29-60)44-46-65(67)69-63-30-20-21-31-64(63)71-66(70(69)73)48-49-72(76-71,55-24-14-9-15-25-55)56-42-36-54(37-43-56)68-47-45-62(51-75)77-68/h9-11,14-21,24-51H,3-8,12-13,22-23H2,1-2H3
InChIKeyDEQFMFKRFQBNKV-UHFFFAOYSA-N
MW1020.39 g/mol
LogP19.81
Rot. Bonds19

About 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde

5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde (PubChem CID 135383363) has the molecular formula C73H65NO2S and a molecular weight of 1020.39 g/mol. Its IUPAC name is 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
PubChem CID135383363
Molecular FormulaC73H65NO2S
Molecular Weight1020.39 g/mol
Exact Mass1019.47
IUPAC Name5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccc(C=O)s4)cc3)C=C2)cc1
InChIInChI=1S/C73H65NO2S/c1-3-5-7-12-22-52-32-38-57(39-33-52)73(58-40-34-53(35-41-58)23-13-8-6-4-2)67-50-61(74(59-26-16-10-17-27-59)60-28-18-11-19-29-60)44-46-65(67)69-63-30-20-21-31-64(63)71-66(70(69)73)48-49-72(76-71,55-24-14-9-15-25-55)56-42-36-54(37-43-56)68-47-45-62(51-75)77-68/h9-11,14-21,24-51H,3-8,12-13,22-23H2,1-2H3
InChIKeyDEQFMFKRFQBNKV-UHFFFAOYSA-N
XLogP19.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.39
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21,21-bis(4-hexylphenyl)-N,N,5-triphenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-amine
CID 153408481
N,N-diphenyl-4-(18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl)aniline
CID 170015507
N-(4-hexylphenyl)-9-(4-methylphenyl)-N-[9-(4-methylphenyl)-9-phenylfluoren-2-yl]-9-phenylfluoren-2-amine
CID 177067093
methyl 2-[4-(diethylamino)phenyl]-6-[4-(4-pentylphenyl)phenyl]-2-phenylbenzo[h]chromene-5-carboxylate
CID 58274171
21,21-diethyl-5-(4-hexylphenyl)-18-isocyano-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403187
N,N-bis(4-octylphenyl)-9,9-diphenylfluoren-2-amine
CID 139762426
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015510
5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 59582557
N,11,11-triphenyl-N-[4-[4-(N-(4-prop-2-enylphenyl)anilino)phenyl]phenyl]benzo[a]fluoren-9-amine
CID 143561130
7,7-bis(4-hexylphenyl)-5,9-dimethylbenzo[c]fluorene
CID 140661825
1,2-dibutyl-1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]hydrazine
CID 145464337

Frequently Asked Questions

What is the IUPAC name of 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde (CID 135383363) is 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc(N(c4ccccc4)c4ccccc4)ccc3-c3c2c2c(c4ccccc34)OC(c3ccccc3)(c3ccc(-c4ccc(C=O)s4)cc3)C=C2)cc1.
What is the InChIKey of 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde?
The InChIKey is DEQFMFKRFQBNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H65NO2S/c1-3-5-7-12-22-52-32-38-57(39-33-52)73(58-40-34-53(35-41-58)23-13-8-6-4-2)67-50-61(74(59-26-16-10-17-27-59)60-28-18-11-19-29-60)44-46-65(67)69-63-30-20-21-31-64(63)71-66(70(69)73)48-49-72(76-71,55-24-14-9-15-25-55)56-42-36-54(37-43-56)68-47-45-62(51-75)77-68/h9-11,14-21,24-51H,3-8,12-13,22-23H2,1-2H3.
What are the key properties of 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde?
5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde has a molecular weight of 1020.39 g/mol, XLogP of 19.81, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[21,21-bis(4-hexylphenyl)-5-phenyl-18-(N-phenylanilino)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 135383363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).